(1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide

C11H14BrN3O3S — CID 99107216

IUPAC(1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide
SMILESC[C@@H]1[C@H](C)[S@](=O)CCN1c1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H14BrN3O3S/c1-7-8(2)19(18)4-3-14(7)11-10(12)5-9(6-13-11)15(16)17/h5-8H,3-4H2,1-2H3/t7-,8+,19-/m1/s1
InChIKeyYPXPHIZKTYCYIU-MMVHXTGXSA-N
MW348.22 g/mol
LogP2.10
Rot. Bonds2

About (1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide

(1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide (PubChem CID 99107216) has the molecular formula C11H14BrN3O3S and a molecular weight of 348.22 g/mol. Its IUPAC name is (1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name(1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide
PubChem CID99107216
Molecular FormulaC11H14BrN3O3S
Molecular Weight348.22 g/mol
Exact Mass346.99
IUPAC Name(1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide
SMILESC[C@@H]1[C@H](C)[S@](=O)CCN1c1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H14BrN3O3S/c1-7-8(2)19(18)4-3-14(7)11-10(12)5-9(6-13-11)15(16)17/h5-8H,3-4H2,1-2H3/t7-,8+,19-/m1/s1
InChIKeyYPXPHIZKTYCYIU-MMVHXTGXSA-N
XLogP2.10
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide with MolForge

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Related Compounds

1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 79535406
(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 126816100
(2R)-1-(3-bromo-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965048
3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine
CID 133395997
1-(3-bromo-5-nitro-2-pyridinyl)piperidin-4-ol
CID 79523536
[1-(3-bromo-5-nitro-2-pyridinyl)piperidin-2-yl]methanol
CID 79523718
3-bromo-2-(3,5-dimethylpyrazol-1-yl)-5-nitropyridine
CID 79523372
1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine
CID 79994412
3-bromo-N-tert-butyl-5-nitropyridin-2-amine
CID 82488870
5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79523358
8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 79699313
3-bromo-N-(2-methylcyclohexyl)-5-nitropyridin-2-amine
CID 79534514

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide?
The IUPAC name of (1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide (CID 99107216) is (1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide.
What is the SMILES notation for (1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide?
The canonical SMILES for (1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide is C[C@@H]1[C@H](C)[S@](=O)CCN1c1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of (1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide?
The InChIKey is YPXPHIZKTYCYIU-MMVHXTGXSA-N. The full InChI is InChI=1S/C11H14BrN3O3S/c1-7-8(2)19(18)4-3-14(7)11-10(12)5-9(6-13-11)15(16)17/h5-8H,3-4H2,1-2H3/t7-,8+,19-/m1/s1.
What are the key properties of (1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide?
(1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide has a molecular weight of 348.22 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 99107216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).